2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride

C15H25ClN2O5 — CID 3060242

IUPAC2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESCCCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H24N2O5.ClH/c1-2-3-10-22-15-5-4-13(11-14(15)17(20)21)12-16(6-8-18)7-9-19;/h4-5,11,18-19H,2-3,6-10,12H2,1H3;1H
InChIKeyWUYMJRPGFBPLHA-UHFFFAOYSA-N
MW348.83 g/mol
LogP1.98
Rot. Bonds11

About 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride

2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride (PubChem CID 3060242) has the molecular formula C15H25ClN2O5 and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride
PubChem CID3060242
Molecular FormulaC15H25ClN2O5
Molecular Weight348.83 g/mol
Exact Mass348.15
IUPAC Name2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride
SMILESCCCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H24N2O5.ClH/c1-2-3-10-22-15-5-4-13(11-14(15)17(20)21)12-16(6-8-18)7-9-19;/h4-5,11,18-19H,2-3,6-10,12H2,1H3;1H
InChIKeyWUYMJRPGFBPLHA-UHFFFAOYSA-N
XLogP1.98
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Phenol, 4-((bis(2-hydroxyethyl)amino)methyl)-2-nitro-, hydrochloride
CID 3060241
1-[(4-Methoxybenzyl)amino]-3-(4-methyl-2-nitrophenoxy)propan-2-ol
CID 2809964
2-Methyl-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propan-2-ol
CID 149728083
2-[[4-[(2-Methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]ethanol
CID 150469088
Ethanol, 2,2'-((4-ethoxy-3-nitrobenzyl)imino)di-, hydrochloride
CID 2952712
N-[4-(4-methyl-2-nitrophenoxy)butyl]-2-propen-1-amine
CID 2296969
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-2-propen-1-amine
CID 2299665
1-Methyl-4-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}piperazine
CID 2582700
4-[3-(4-Methyl-2-nitrophenoxy)propyl]morpholine oxalate
CID 2922754
N-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethyl}-1-butanamine oxalate
CID 2923154
1-{2-[2-(4-Methyl-2-nitrophenoxy)ethoxy]ethyl}piperidine oxalate
CID 2923378
(3-Methoxypropyl)[2-(4-methyl-2-nitrophenoxy)ethyl]amine oxalate
CID 2923493

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The IUPAC name of 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride (CID 3060242) is 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The canonical SMILES for 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride is CCCCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride?
The InChIKey is WUYMJRPGFBPLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5.ClH/c1-2-3-10-22-15-5-4-13(11-14(15)17(20)21)12-16(6-8-18)7-9-19;/h4-5,11,18-19H,2-3,6-10,12H2,1H3;1H.
What are the key properties of 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride?
2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 1.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-3-nitrophenyl)methyl-(2-hydroxyethyl)amino]ethanol;hydrochloride is sourced from PubChem (CID 3060242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).